3-{6-chloro-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1-(2-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase ID: 222766
• Molecular Formular: C22H20ClN3O3
• Molecular Mass: 409.8655
• Monoisotopic Mass: 409.1193192
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)ccc(c3)Cl)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C(=O)CC(C1=O)N1CCc2c(C1)[nH]c1c2cc(cc1)Cl
• InChI: InChI=1S/C22H20ClN3O3/c1-29-20-5-3-2-4-18(20)26-21(27)11-19(22(26)28)25-9-8-14-15-10-13(23)6-7-16(15)24-17(14)12-25/h2-7,10,19,24H,8-9,11-12H2,1H3
• InChIKey: CUJRJCWQYZEZTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{6-chloro-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-{6-chloro-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1-(2-methoxyphenyl)pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164278676
• PubChem CID: 43865631

CALCULATED PROPERTIES

• Acid pKa: 13.735593
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.853623
• LogD (pH = 7.4): 3.1068428
• Log P: 3.1112492
• Molar Refractivity: 110.1749 cm^3
• Polarizability: 43.6486 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds